(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C29H35N3O4 — CID 44625842

IUPAC(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC(C)n1nc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)ccc1=O
InChIInChI=1S/C29H35N3O4/c1-20(2)32-26(33)16-15-25(30-32)23-13-11-22(12-14-23)21(3)31-18-17-29(36-27(31)34,19-28(4,5)35)24-9-7-6-8-10-24/h6-16,20-21,35H,17-19H2,1-5H3/t21-,29-/m0/s1
InChIKeySOMLUNOFEPAFRL-LGGPFLRQSA-N
MW489.62 g/mol
LogP5.45
Rot. Bonds7

About (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 44625842) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
PubChem CID44625842
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
SMILESCC(C)n1nc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)ccc1=O
InChIInChI=1S/C29H35N3O4/c1-20(2)32-26(33)16-15-25(30-32)23-13-11-22(12-14-23)21(3)31-18-17-29(36-27(31)34,19-28(4,5)35)24-9-7-6-8-10-24/h6-16,20-21,35H,17-19H2,1-5H3/t21-,29-/m0/s1
InChIKeySOMLUNOFEPAFRL-LGGPFLRQSA-N
XLogP5.45
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The IUPAC name of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 44625842) is (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is CC(C)n1nc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)ccc1=O.
What is the InChIKey of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
The InChIKey is SOMLUNOFEPAFRL-LGGPFLRQSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-20(2)32-26(33)16-15-25(30-32)23-13-11-22(12-14-23)21(3)31-18-17-29(36-27(31)34,19-28(4,5)35)24-9-7-6-8-10-24/h6-16,20-21,35H,17-19H2,1-5H3/t21-,29-/m0/s1.
What are the key properties of (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?
(6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 489.62 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1-propan-2-ylpyridazin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 44625842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).